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RbTlI3

Alexandria ALEX

Alex-ID: agm005831982 · Space group: C2/m (#12)

Basic Information

Formula
RbTlI3
Alex-ID
agm005831982
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
671.65
ų
Cell a
5.6729
Å
Cell b
10.5864
Å
Cell c
12.6510
Å
α angle
67.48
°
β angle
90.00
°
γ angle
105.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlI3
Rb
2.00 · 20.0%
Tl
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
-0.6843
eV/atom
Corrected total energy
-22.8118
eV
Raw total energy
-22.8118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
5.8082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8722_spg12

Decomposition

RbI3 TlI RbI

Computed at

2023-07-05 14:01:59.594704

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005831982).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005831982
data_agm005831982
_cell_length_a     5.67286
_cell_length_b     10.58642
_cell_length_c     12.65099
_cell_angle_alpha  67.48010
_cell_angle_beta   89.99995
_cell_angle_gamma  105.54110
_cell_volume       671.65489
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.20990 0.41981 0.70507 1.00000
  Rb2 Rb 0.79010 0.58019 0.29493 1.00000
  Tl1 Tl 0.47041 0.94083 0.82107 1.00000
  Tl2 Tl 0.52959 0.05917 0.17893 1.00000
  I1 I 0.61834 0.23667 0.90064 1.00000
  I2 I 0.38166 0.76333 0.09936 1.00000
  I3 I 0.39764 0.79529 0.64964 1.00000
  I4 I 0.63242 0.26483 0.59673 1.00000
  I5 I 0.60236 0.20471 0.35036 1.00000
  I6 I 0.36758 0.73517 0.40327 1.00000
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